Appendix G
Animations
This appendix contains the captions for the animations that illustrate some timedependent properties discussed in Chaps. 3, 4 and 5.
• Animation 3.1
This animation shows the change in time of the function
f (ω, t) =
sin(ω t/2)
ω
2
which is discussed in Sect. 3.5. During the animation the frequency scale changes
twice, to adapt to the shrinking width of the function. The maximum at ω = 0 is
kept equal to 1; i.e., we actually plot f (ω, t) multiplied by the factor 4/t
2 .
The purpose is to show how the spectral resolution, achieved by exciting with a
continuous wave pulse of light, improves with the length of the pulse.
• Animation 4.1
In this animation we show the dynamics of a wavepacket which is created by
electronic excitation by a radiation pulse.
One coordinate is considered, and both the ground and the excited state have
harmonic potential energy curves (see Fig. 4.1), namely:
U g (R) =
1
2
K g (R − R g )
2
and
U e (R) =
1
2
K e (R − R e )
2
where R g = 4 bohr, R e = 5.5 bohr, K g = 0.075 a.u., K e = 0.0144 a.u. The reduced mass is 30000 a.u.
© Springer International Publishing AG, part of Springer Nature 2018
M. Persico and G. Granucci, Photochemistry, Theoretical Chemistry
and Computational Modelling, https://doi.org/10.1007/978-3-319-89972-5
237
Animations
This appendix contains the captions for the animations that illustrate some timedependent properties discussed in Chaps. 3, 4 and 5.
• Animation 3.1
This animation shows the change in time of the function
f (ω, t) =
sin(ω t/2)
ω
2
which is discussed in Sect. 3.5. During the animation the frequency scale changes
twice, to adapt to the shrinking width of the function. The maximum at ω = 0 is
kept equal to 1; i.e., we actually plot f (ω, t) multiplied by the factor 4/t
2 .
The purpose is to show how the spectral resolution, achieved by exciting with a
continuous wave pulse of light, improves with the length of the pulse.
• Animation 4.1
In this animation we show the dynamics of a wavepacket which is created by
electronic excitation by a radiation pulse.
One coordinate is considered, and both the ground and the excited state have
harmonic potential energy curves (see Fig. 4.1), namely:
U g (R) =
1
2
K g (R − R g )
2
and
U e (R) =
1
2
K e (R − R e )
2
where R g = 4 bohr, R e = 5.5 bohr, K g = 0.075 a.u., K e = 0.0144 a.u. The reduced mass is 30000 a.u.
© Springer International Publishing AG, part of Springer Nature 2018
M. Persico and G. Granucci, Photochemistry, Theoretical Chemistry
and Computational Modelling, https://doi.org/10.1007/978-3-319-89972-5
237